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BDBM50012928 2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic acid {1-cyclohexylmethyl-2-hydroxy-4-oxo-4-[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-yl-propionylamino]-butyl}-amide. 5H2O::CHEMBL307389

SMILES: CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NCc1cccc(CN)c1)-c1cccnc1

InChI Key: InChIKey=XSXGHGGDCVJQTH-KRMJQCEZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50012928   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50012928
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CCCc1nc(cn2c(nnc12)C(Cc1cccnc1)C(=O)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NCc1cccc(CN)c1)-c1cccnc1
Show InChI InChI=1S/C46H60N10O4/c1-4-11-37-44-55-54-43(56(44)29-40(51-37)35-17-10-19-49-28-35)36(22-34-16-9-18-48-26-34)45(59)53-42(58)24-41(57)38(23-31-12-6-5-7-13-31)52-46(60)39(20-30(2)3)50-27-33-15-8-14-32(21-33)25-47/h8-10,14-19,21,26,28-31,36,38-39,41,50,57H,4-7,11-13,20,22-25,27,47H2,1-3H3,(H,52,60)(H,53,58,59)/t36?,38-,39?,41-/m0/s1
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Similars

Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen


J Med Chem 33: 2326-34 (1990)


Article DOI: 10.1021/jm00171a005
BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair